PubChemLite - Lifirafenib (C25H17F3N4O3)

Structural Information

Molecular Formula

SMILES

C1CC(=O)NC2=NC=CC(=C21)OC3=CC4=C(C=C3)O[C@H]5[C@@H]4[C@@H]5C6=NC7=C(N6)C=C(C=C7)C(F)(F)F

InChI

InChI=1S/C25H17F3N4O3/c26-25(27,28)11-1-4-15-16(9-11)31-24(30-15)21-20-14-10-12(2-5-17(14)35-22(20)21)34-18-7-8-29-23-13(18)3-6-19(33)32-23/h1-2,4-5,7-10,20-22H,3,6H2,(H,30,31)(H,29,32,33)/t20-,21-,22-/m0/s1

InChIKey

NGFFVZQXSRKHBM-FKBYEOEOSA-N

Compound name

5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	479.13255	213.7
[M+Na]+	501.11449	225.9
[M+NH4]+	496.15909	218.6
[M+K]+	517.08843	224.2
[M-H]-	477.11799	220.2
[M+Na-2H]-	499.09994	216.5
[M]+	478.12472	218.1
[M]-	478.12582	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.13255

213.7

[M+Na]+

501.11449

225.9

[M+NH4]+

496.15909

218.6

[M+K]+

517.08843

224.2

[M-H]-

477.11799

220.2

[M+Na-2H]-

499.09994

216.5

[M]+

478.12472

218.1

[M]-

478.12582

218.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Lifirafenib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe